9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

C46H49Cl2F2N13O5 — CID 165156180

About 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (PubChem CID 165156180) has the molecular formula C46H49Cl2F2N13O5 and a molecular weight of 972.89 g/mol. Its IUPAC name is 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 165156180
• Molecular Formula: C46H49Cl2F2N13O5
• Molecular Weight: 972.89 g/mol
• Exact Mass: 971.33
• IUPAC Name: 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• SMILES: CCn1nc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(CC(F)(F)CCn3c4nc(-c5cc(C)nn5CC)nc(Cl)c4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1
• InChI: InChI=1S/C46H49Cl2F2N13O5/c1-6-62-30(17-24(3)57-62)42-53-38(47)34-29-20-27(41(52)65)22-33(68-14-8-10-59-12-15-67-16-13-59)37(29)60(44(34)55-42)11-9-46(49,50)23-61-36-28(19-26(40(51)64)21-32(36)66-5)35-39(48)54-43(56-45(35)61)31-18-25(4)58-63(31)7-2/h17-22H,6-16,23H2,1-5H3,(H2,51,64)(H2,52,65)
• InChIKey: YVLXFKQDQNDIPL-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 214.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.89
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (CID 165156180) is 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is CCn1nc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(CC(F)(F)CCn3c4nc(-c5cc(C)nn5CC)nc(Cl)c4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1.

What is the InChIKey of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is YVLXFKQDQNDIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49Cl2F2N13O5/c1-6-62-30(17-24(3)57-62)42-53-38(47)34-29-20-27(41(52)65)22-33(68-14-8-10-59-12-15-67-16-13-59)37(29)60(44(34)55-42)11-9-46(49,50)23-61-36-28(19-26(40(51)64)21-32(36)66-5)35-39(48)54-43(56-45(35)61)31-18-25(4)58-63(31)7-2/h17-22H,6-16,23H2,1-5H3,(H2,51,64)(H2,52,65).

What are the key properties of 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 972.89 g/mol, XLogP of 7.21, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,2-difluorobutyl]-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 165156180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).